./iterations/neb0_image07_iter55_OUTCAR.out output for 745: 733-->741: H2O near HO-Si on SiO2 surface --> H-OSi + OH-Si on SiO2 surface (TSS)
Status:
running
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2025.07.01 14:37:54
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.124 0.130 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.369 0.124 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.303 0.090 0.610- 55 1.62 45 1.63 78 1.64 35 1.64
4 0.096 0.398 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.089 0.382 0.463- 43 1.59 37 1.62 49 1.63 72 1.63
6 0.347 0.371 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.342 0.349 0.537- 39 1.63 43 1.64 35 1.66 41 1.66
8 0.124 0.632 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.375 0.625 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.317 0.595 0.614- 39 1.62 51 1.63 99 1.63 94 1.64
11 0.109 0.896 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.084 0.876 0.464- 53 1.62 33 1.62 59 1.63 88 1.63
13 0.355 0.872 0.229- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.341 0.842 0.539- 57 1.61 51 1.61 59 1.63 55 1.63
15 0.620 0.174 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.865 0.099 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.810 0.124 0.618- 66 1.64 76 1.65 47 1.65 86 1.66
18 0.592 0.369 0.149- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.596 0.425 0.461- 41 1.62 80 1.62 74 1.63 68 1.63
20 0.842 0.348 0.230- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.834 0.354 0.536- 72 1.57 74 1.60 70 1.61 66 1.64
22 0.628 0.679 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.871 0.605 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.812 0.659 0.654- 92 1.63 97 1.64 82 1.67 62 1.68
25 0.600 0.870 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.586 0.925 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.853 0.851 0.227- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.835 0.856 0.546- 90 1.64 82 1.66 88 1.70 86 1.72
29 0.963 0.389 0.651- 98 1.62 70 1.63 62 1.67 47 1.68
30 0.539 0.226 0.652- 95 1.61 78 1.62 96 1.65 76 1.67
31 0.595 0.504 0.719- 95 1.64 92 1.66 100 1.66 101 1.70
32 0.067 0.018 0.103- 102 1.00 11 1.61
33 0.077 0.031 0.439- 12 1.62 1 1.63
34 0.297 0.243 0.269- 2 1.63 6 1.63
35 0.303 0.188 0.553- 3 1.64 7 1.66
36 0.150 0.271 0.108- 103 0.97 4 1.67
37 0.152 0.279 0.415- 1 1.62 5 1.62
38 0.414 0.492 0.268- 9 1.62 6 1.63
39 0.354 0.440 0.594- 10 1.62 7 1.63
40 0.461 0.311 0.184- 6 1.63 18 1.63
41 0.444 0.377 0.481- 19 1.62 7 1.66
42 0.218 0.438 0.195- 6 1.63 4 1.63
43 0.194 0.407 0.514- 5 1.59 7 1.64
44 0.263 0.073 0.356- 1 1.63 2 1.63
45 0.150 0.073 0.637- 111 0.98 3 1.63
46 0.009 0.147 0.336- 16 1.62 1 1.62
47 0.897 0.231 0.658- 17 1.65 29 1.68
48 0.046 0.523 0.110- 104 1.00 4 1.61
49 0.066 0.530 0.431- 5 1.63 8 1.63
50 0.304 0.745 0.268- 9 1.63 13 1.63
51 0.374 0.689 0.561- 14 1.61 10 1.63
52 0.161 0.765 0.107- 105 0.97 11 1.67
53 0.140 0.781 0.412- 12 1.62 8 1.62
54 0.417 0.995 0.268- 2 1.63 13 1.63
55 0.374 0.945 0.592- 3 1.62 14 1.63
56 0.472 0.812 0.186- 13 1.63 25 1.63
57 0.435 0.873 0.484- 14 1.61 26 1.62
58 0.229 0.937 0.192- 13 1.62 11 1.63
59 0.182 0.866 0.520- 14 1.63 12 1.63
60 0.273 0.580 0.359- 8 1.63 9 1.63
61 0.024 0.645 0.327- 23 1.62 8 1.62
62 0.921 0.540 0.679- 29 1.67 24 1.68
63 0.553 0.990 0.105- 106 1.00 25 1.61
64 0.571 0.083 0.442- 26 1.62 15 1.63
65 0.813 0.197 0.257- 16 1.62 20 1.62
66 0.781 0.201 0.556- 21 1.64 17 1.64
67 0.646 0.239 0.108- 107 0.97 18 1.67
68 0.654 0.327 0.410- 15 1.63 19 1.63
69 0.875 0.447 0.284- 23 1.62 20 1.62
70 0.918 0.429 0.586- 21 1.61 29 1.63
71 0.971 0.332 0.186- 20 1.62 4 1.62
72 0.942 0.329 0.487- 21 1.57 5 1.63
73 0.712 0.408 0.195- 20 1.62 18 1.63
74 0.702 0.437 0.515- 21 1.60 19 1.63
75 0.754 0.100 0.360- 15 1.62 16 1.62
76 0.665 0.109 0.653- 17 1.65 30 1.67
77 0.504 0.188 0.338- 15 1.62 2 1.62
78 0.392 0.151 0.663- 30 1.62 3 1.64
79 0.550 0.491 0.106- 108 1.00 18 1.61
80 0.583 0.581 0.438- 19 1.62 22 1.62
81 0.822 0.698 0.252- 23 1.62 27 1.63
82 0.825 0.718 0.587- 28 1.66 24 1.67
83 0.650 0.738 0.108- 109 0.97 25 1.66
84 0.644 0.833 0.411- 26 1.62 22 1.62
85 0.885 0.947 0.282- 16 1.62 27 1.63
86 0.880 0.978 0.595- 17 1.66 28 1.72
87 0.981 0.837 0.183- 27 1.62 11 1.62
88 0.932 0.831 0.486- 12 1.63 28 1.70
89 0.722 0.912 0.192- 27 1.62 25 1.63
90 0.688 0.908 0.519- 28 1.64 26 1.66
91 0.772 0.624 0.360- 22 1.61 23 1.62
92 0.663 0.587 0.664- 24 1.63 31 1.66
93 0.516 0.684 0.334- 22 1.62 9 1.62
94 0.406 0.608 0.673- 117 0.97 10 1.64
95 0.549 0.351 0.697- 30 1.61 31 1.64
96 0.541 0.277 0.585- 110 0.98 30 1.65
97 0.834 0.784 0.700- 112 0.97 24 1.64
98 0.120 0.368 0.673- 113 0.98 29 1.62
99 0.161 0.650 0.625- 114 0.98 10 1.63
100 0.719 0.466 0.765- 115 0.97 31 1.66
101 0.488 0.585 0.765- 116 0.97 31 1.70
102 0.099 0.114 0.108- 32 1.00
103 0.195 0.300 0.073- 36 0.97
104 0.091 0.615 0.110- 48 1.00
105 0.206 0.791 0.071- 52 0.97
106 0.588 0.086 0.108- 63 1.00
107 0.685 0.266 0.072- 67 0.97
108 0.588 0.586 0.109- 79 1.00
109 0.690 0.764 0.071- 83 0.97
110 0.612 0.229 0.562- 96 0.98
111 0.081 0.016 0.619- 45 0.98
112 0.770 0.860 0.696- 97 0.97
113 0.147 0.271 0.674- 98 0.98
114 0.112 0.616 0.659- 99 0.98
115 0.797 0.528 0.767- 100 0.97
116 0.526 0.584 0.803- 101 0.97
117 0.373 0.654 0.707- 94 0.97
LATTYP: Found a simple tetragonal cell.
ALAT = 9.7443200000
C/A-ratio = 2.4042395980
Lattice vectors:
A1 = ( 9.7443200000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 9.7443200000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 23.4276800000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2224.4997
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
position of ions in fractional coordinates (direct lattice)
0.123625020 0.130482210 0.386154560
0.369294170 0.124380760 0.307290300
0.303174750 0.089729160 0.609546040
0.096004230 0.397925680 0.149815050
0.089000070 0.382379780 0.462705950
0.347043490 0.371267680 0.228768240
0.342308640 0.349014260 0.536610750
0.124430330 0.631606670 0.382112690
0.375187010 0.624676660 0.306800810
0.317150830 0.595171650 0.613821740
0.109090890 0.896440360 0.146722060
0.083862180 0.876411890 0.463702690
0.355194920 0.872171410 0.228633580
0.341214280 0.841541940 0.538663210
0.620370310 0.173617620 0.386868490
0.865041150 0.099330540 0.308339930
0.809900140 0.124027460 0.617587420
0.592240810 0.369427990 0.148677110
0.595593870 0.425107410 0.461124310
0.842476520 0.347975970 0.229625940
0.833623070 0.353823880 0.536050100
0.627749010 0.679243450 0.385284490
0.871438600 0.605047320 0.305213990
0.812408980 0.659242030 0.653916870
0.599547400 0.869953600 0.147739500
0.585614060 0.925299620 0.463364780
0.852574110 0.850727590 0.226574330
0.835426730 0.855714490 0.545556230
0.963093490 0.388653560 0.650758060
0.539104970 0.226040990 0.652325390
0.595030660 0.503825670 0.718951890
0.067046850 0.017639020 0.103492190
0.076961420 0.031157740 0.438628490
0.296933040 0.243178980 0.268554530
0.303110670 0.188342220 0.552711360
0.149876740 0.271098260 0.107741380
0.151646480 0.278991870 0.415129530
0.413633060 0.491998390 0.268031950
0.353562420 0.440265230 0.594486950
0.460644810 0.311345100 0.184231860
0.443904030 0.377355710 0.480801150
0.218178070 0.437929030 0.194546860
0.193614030 0.406730470 0.513985420
0.262802610 0.072679470 0.356440280
0.150396550 0.073220550 0.637454540
0.009476160 0.147120430 0.336272340
0.896962390 0.231022120 0.658481920
0.046251230 0.522757600 0.109855400
0.066362640 0.529513550 0.431412990
0.303785920 0.744578170 0.268378070
0.374023750 0.689024750 0.561180850
0.161264910 0.765039570 0.106799920
0.139507900 0.780711860 0.412271060
0.417217450 0.994669700 0.268445630
0.374297110 0.945444850 0.591505490
0.472062530 0.811824980 0.185739460
0.435303740 0.872663410 0.483783860
0.228983730 0.937404740 0.192317520
0.182080370 0.866314020 0.519864860
0.272546440 0.579792210 0.358567760
0.024192790 0.644730000 0.327131680
0.921475880 0.539902690 0.678986690
0.553436000 0.990237700 0.104660880
0.571013320 0.082684920 0.441647420
0.812901370 0.197340870 0.256636420
0.781389510 0.201183390 0.556324830
0.645962970 0.239250630 0.108424000
0.654280170 0.327117700 0.410358680
0.874548190 0.447314850 0.283705700
0.918237470 0.429180210 0.585953140
0.970587300 0.331748480 0.186042480
0.941926720 0.328921910 0.487272850
0.711736260 0.407738150 0.194696580
0.701851130 0.437242250 0.514529770
0.754273190 0.099930330 0.359976310
0.664927790 0.109454590 0.653387990
0.503729170 0.188385610 0.338070050
0.392471130 0.150892640 0.662991550
0.549668410 0.491430750 0.105868170
0.583337230 0.581455360 0.438217320
0.821626080 0.698119510 0.251577470
0.824981830 0.718294620 0.587357390
0.650078860 0.738298310 0.107660150
0.643911890 0.833153290 0.411079860
0.885036570 0.947042590 0.281722130
0.880470660 0.978489220 0.594813180
0.980575050 0.837050610 0.183015100
0.932122710 0.831030040 0.486156630
0.722243160 0.911967440 0.191782260
0.688305260 0.907592270 0.519282570
0.771688900 0.624455430 0.359925960
0.663300360 0.587043570 0.664272970
0.515654500 0.683876040 0.334365410
0.406042490 0.608261870 0.673135170
0.548510700 0.350645540 0.697478420
0.541332920 0.276504830 0.585165350
0.834464020 0.784212690 0.699791630
0.119826970 0.367980910 0.672704420
0.160784210 0.649533250 0.625064280
0.719110850 0.465818530 0.765013940
0.488421930 0.585289790 0.765355470
0.098625120 0.114495670 0.107600670
0.195198160 0.300251150 0.072880080
0.091413320 0.614534830 0.109895630
0.205512110 0.790561300 0.071198730
0.587829850 0.086366450 0.108377980
0.684573310 0.266499460 0.071920950
0.588100160 0.586068750 0.108649990
0.690062020 0.764233520 0.071244260
0.611713010 0.229477720 0.562314750
0.081223340 0.015822240 0.618816820
0.769949880 0.859797940 0.696044930
0.147296470 0.271143140 0.673923130
0.111600650 0.615547830 0.658558350
0.796754100 0.527612680 0.766800160
0.526325060 0.584443840 0.803440770
0.373260920 0.654361460 0.707397530
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
74 74
75 75
76 76
77 77
78 78
79 79
80 80
81 81
82 82
83 83
84 84
85 85
86 86
87 87
88 88
89 89
90 90
91 91
92 92
93 93
94 94
95 95
96 96
97 97
98 98
99 99
100 100
101 101
102 102
103 103
104 104
105 105
106 106
107 107
108 108
109 109
110 110
111 111
112 112
113 113
114 114
115 115
116 116
117 117
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 2 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.051311944 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.051311944 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.042684551 0.000000000 0.000000000 1.000000000
Length of vectors
0.051311944 0.051311944 0.042684551
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 4 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.500000 0.000000 1.000000
0.500000 0.500000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.051312 0.000000 0.000000 1.000000
0.000000 0.051312 0.000000 1.000000
0.051312 0.051312 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 339
number of dos NEDOS = 301 number of ions NIONS = 117
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 276480
max r-space proj IRMAX = 1419 max aug-charges IRDMAX= 4355
dimension x,y,z NGX = 48 NGY = 48 NGZ = 120
dimension x,y,z NGXF= 96 NGYF= 96 NGZF= 240
support grid NGXF= 96 NGYF= 96 NGZF= 240
ions per type = 31 70 16
NGX,Y,Z is equivalent to a cutoff of 8.19, 8.19, 8.52 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.38, 16.38, 17.03 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 15.89 15.89 38.20*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.217E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 28.09 16.00 1.00
Ionic Valenz
ZVAL = 4.00 6.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 560.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.74E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 19.01 128.30
Fermi-wavevector in a.u.,A,eV,Ry = 1.033697 1.953405 14.538235 1.068530
Thomas-Fermi vector in A = 2.167957
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 59
real space projection scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2224.50
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.05131194 0.00000000 0.00000000 0.250
0.00000000 0.05131194 0.00000000 0.250
0.05131194 0.05131194 0.00000000 0.250
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.50000000 0.00000000 0.00000000 0.250
0.00000000 0.50000000 0.00000000 0.250
0.50000000 0.50000000 0.00000000 0.250
position of ions in fractional coordinates (direct lattice)
0.12362502 0.13048221 0.38615456
0.36929417 0.12438076 0.30729030
0.30317475 0.08972916 0.60954604
0.09600423 0.39792568 0.14981505
0.08900007 0.38237978 0.46270595
0.34704349 0.37126768 0.22876824
0.34230864 0.34901426 0.53661075
0.12443033 0.63160667 0.38211269
0.37518701 0.62467666 0.30680081
0.31715083 0.59517165 0.61382174
0.10909089 0.89644036 0.14672206
0.08386218 0.87641189 0.46370269
0.35519492 0.87217141 0.22863358
0.34121428 0.84154194 0.53866321
0.62037031 0.17361762 0.38686849
0.86504115 0.09933054 0.30833993
0.80990014 0.12402746 0.61758742
0.59224081 0.36942799 0.14867711
0.59559387 0.42510741 0.46112431
0.84247652 0.34797597 0.22962594
0.83362307 0.35382388 0.53605010
0.62774901 0.67924345 0.38528449
0.87143860 0.60504732 0.30521399
0.81240898 0.65924203 0.65391687
0.59954740 0.86995360 0.14773950
0.58561406 0.92529962 0.46336478
0.85257411 0.85072759 0.22657433
0.83542673 0.85571449 0.54555623
0.96309349 0.38865356 0.65075806
0.53910497 0.22604099 0.65232539
0.59503066 0.50382567 0.71895189
0.06704685 0.01763902 0.10349219
0.07696142 0.03115774 0.43862849
0.29693304 0.24317898 0.26855453
0.30311067 0.18834222 0.55271136
0.14987674 0.27109826 0.10774138
0.15164648 0.27899187 0.41512953
0.41363306 0.49199839 0.26803195
0.35356242 0.44026523 0.59448695
0.46064481 0.31134510 0.18423186
0.44390403 0.37735571 0.48080115
0.21817807 0.43792903 0.19454686
0.19361403 0.40673047 0.51398542
0.26280261 0.07267947 0.35644028
0.15039655 0.07322055 0.63745454
0.00947616 0.14712043 0.33627234
0.89696239 0.23102212 0.65848192
0.04625123 0.52275760 0.10985540
0.06636264 0.52951355 0.43141299
0.30378592 0.74457817 0.26837807
0.37402375 0.68902475 0.56118085
0.16126491 0.76503957 0.10679992
0.13950790 0.78071186 0.41227106
0.41721745 0.99466970 0.26844563
0.37429711 0.94544485 0.59150549
0.47206253 0.81182498 0.18573946
0.43530374 0.87266341 0.48378386
0.22898373 0.93740474 0.19231752
0.18208037 0.86631402 0.51986486
0.27254644 0.57979221 0.35856776
0.02419279 0.64473000 0.32713168
0.92147588 0.53990269 0.67898669
0.55343600 0.99023770 0.10466088
0.57101332 0.08268492 0.44164742
0.81290137 0.19734087 0.25663642
0.78138951 0.20118339 0.55632483
0.64596297 0.23925063 0.10842400
0.65428017 0.32711770 0.41035868
0.87454819 0.44731485 0.28370570
0.91823747 0.42918021 0.58595314
0.97058730 0.33174848 0.18604248
0.94192672 0.32892191 0.48727285
0.71173626 0.40773815 0.19469658
0.70185113 0.43724225 0.51452977
0.75427319 0.09993033 0.35997631
0.66492779 0.10945459 0.65338799
0.50372917 0.18838561 0.33807005
0.39247113 0.15089264 0.66299155
0.54966841 0.49143075 0.10586817
0.58333723 0.58145536 0.43821732
0.82162608 0.69811951 0.25157747
0.82498183 0.71829462 0.58735739
0.65007886 0.73829831 0.10766015
0.64391189 0.83315329 0.41107986
0.88503657 0.94704259 0.28172213
0.88047066 0.97848922 0.59481318
0.98057505 0.83705061 0.18301510
0.93212271 0.83103004 0.48615663
0.72224316 0.91196744 0.19178226
0.68830526 0.90759227 0.51928257
0.77168890 0.62445543 0.35992596
0.66330036 0.58704357 0.66427297
0.51565450 0.68387604 0.33436541
0.40604249 0.60826187 0.67313517
0.54851070 0.35064554 0.69747842
0.54133292 0.27650483 0.58516535
0.83446402 0.78421269 0.69979163
0.11982697 0.36798091 0.67270442
0.16078421 0.64953325 0.62506428
0.71911085 0.46581853 0.76501394
0.48842193 0.58528979 0.76535547
0.09862512 0.11449567 0.10760067
0.19519816 0.30025115 0.07288008
0.09141332 0.61453483 0.10989563
0.20551211 0.79056130 0.07119873
0.58782985 0.08636645 0.10837798
0.68457331 0.26649946 0.07192095
0.58810016 0.58606875 0.10864999
0.69006202 0.76423352 0.07124426
0.61171301 0.22947772 0.56231475
0.08122334 0.01582224 0.61881682
0.76994988 0.85979794 0.69604493
0.14729647 0.27114314 0.67392313
0.11160065 0.61554783 0.65855835
0.79675410 0.52761268 0.76680016
0.52632506 0.58444384 0.80344077
0.37326092 0.65436146 0.70739753
position of ions in cartesian coordinates (Angst):
1.20464175 1.27146041 9.04670546
3.59852057 1.21200593 7.19909882
2.95423178 0.87434965 14.28024957
0.93549594 3.87751516 3.50981905
0.86724516 3.72603094 10.84012693
3.38170282 3.61775108 5.35950912
3.33556493 3.40090663 12.57154494
1.21248895 6.15457751 8.95201383
3.65594229 6.08704927 7.18763120
3.09041918 5.79954301 14.38041930
1.06301654 8.73520173 3.43735747
0.81717992 8.54003791 10.86347824
3.46113296 8.49871731 5.35635435
3.32490113 8.20025396 12.61962931
6.04508682 1.69178565 9.06343119
8.42923778 0.96790857 7.22368921
7.89192613 1.20856326 14.46864045
5.77098397 3.59982455 3.48315976
5.80365726 4.14238264 10.80307277
8.20936080 3.39078920 5.37960304
8.12308995 3.44777311 12.55841021
6.11698723 6.61876553 9.02632174
8.49157658 5.89577470 7.15045569
7.91637307 6.42386530 15.31975518
5.84218172 8.47710626 3.46119373
5.70641080 9.01641559 10.85556179
8.30775495 8.28976187 5.30811090
8.14066539 8.33835582 12.78111678
9.38469116 3.78716466 15.24575159
5.25321134 2.20261574 15.28247049
5.79816916 4.90943855 16.84337481
0.65332596 0.17188026 2.42458191
0.74993670 0.30361099 10.27604790
2.89341056 2.36961380 6.29160959
2.95360736 1.83526686 12.94874487
1.46044692 2.64166820 2.52413057
1.47769183 2.71858606 9.72552179
4.03057290 4.79418975 6.27936675
3.44522536 4.29008529 13.92745003
4.48867043 3.03384628 4.31612506
4.32554292 3.67707479 11.26405549
2.12599693 4.26732061 4.55778158
1.88663706 3.96331185 12.04148594
2.56083273 0.70821201 8.35056882
1.46551211 0.71348447 14.93408098
0.09233874 1.43358855 7.87808077
8.74028856 2.25115346 15.42670371
0.45068679 5.09391734 2.57365716
0.64665880 5.15974948 10.10700548
2.96018722 7.25540795 6.28747554
3.64460711 6.71407765 13.14716538
1.57141689 7.45479038 2.50207435
1.35940962 7.60750619 9.65855447
4.06550034 9.69237985 6.28905832
3.64727081 9.21271716 13.85760134
4.59992835 7.91068239 4.35144463
4.24173894 8.50351152 11.33393346
2.23129074 9.13437176 4.50555332
1.77424939 8.44164103 12.17922758
2.65577973 5.64968083 8.40041074
0.23574229 6.28245543 7.66393632
8.97915585 5.26098458 15.90708290
5.39285748 9.64919302 2.45196161
5.56413651 0.80570832 10.34677443
7.92117108 1.92295259 6.01239592
7.61410943 1.96039533 13.03340009
6.29446989 2.33133470 2.54012278
6.37551535 3.18753955 9.61375184
8.52187742 4.35877904 6.64656635
8.94759974 4.18206930 13.72752266
9.45771324 3.23266335 4.35854369
9.17843538 3.20512035 11.41567240
6.93538587 3.97313101 4.56128917
6.83906200 4.26062840 12.05423880
7.34987933 0.97375311 8.43340980
6.47926916 1.06656055 15.30736475
4.90849823 1.83568967 7.92019695
3.82436428 1.47034617 15.53235388
5.35614488 4.78865849 2.48024561
5.68422464 5.66588709 10.26641514
8.00618744 6.80269990 5.89387646
8.03888695 6.99929263 13.76042098
6.33457644 7.19421499 2.52222754
6.27448351 8.11851227 9.63064741
8.62407955 9.22828605 6.60009591
8.57958786 9.53471208 13.93509284
9.55503707 8.15648900 4.28761920
9.08290197 8.09782264 11.38952196
7.03776847 8.88650256 4.49301342
6.70706671 8.84386951 12.16558588
7.51958358 6.08489354 8.43223021
6.46341096 5.72034040 15.56237457
5.02470246 6.66390697 7.83340583
3.95660796 5.92709831 15.76999536
5.34486378 3.41680235 16.34030123
5.27492120 2.69435155 13.70906657
8.13128444 7.64161940 16.39449437
1.16763234 3.58572374 15.75990389
1.56673279 6.32925984 14.64380593
7.00724624 4.53908482 17.92250178
4.75933958 5.70325101 17.93050304
0.96103473 1.11568245 2.52083406
1.90207333 2.92574329 1.70741119
0.89076064 5.98822403 2.57459965
2.00257576 7.70348229 1.66802106
5.72800216 0.84158233 2.53904463
6.67070140 2.59685602 1.68494100
5.73063615 5.71084144 2.54541720
6.72418514 7.44693597 1.66908773
5.96072732 2.23610434 13.17373002
0.79146622 0.15417697 14.49744244
7.50263801 8.37814626 16.30671789
1.43530394 2.64210552 15.78845543
1.08747245 5.99809503 15.42849429
7.76382691 5.14122679 17.96434877
5.12867981 5.69500780 18.82275326
3.63717385 6.37630746 16.57268297
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 40373
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 40412
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 40412
k-point 4 : 0.5000 0.5000 0.0000 plane waves: 40468
maximum and minimum number of plane-waves per node : 40468 40373
maximum number of plane-waves: 40468
maximum index in each direction:
IXMAX= 15 IYMAX= 15 IZMAX= 38
IXMIN= -16 IYMIN= -16 IZMIN= -38
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 64 to avoid them
WARNING: aliasing errors must be expected set NGY to 64 to avoid them
WARNING: aliasing errors must be expected set NGZ to 160 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 426139. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12073. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 31 NGY = 31 NGZ = 77
(NGX = 96 NGY = 96 NGZ =240)
gives a total of 73997 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 560.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1345
Maximum index for augmentation-charges 1355 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.136
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2892
total energy-change (2. order) : 0.4238335E+04 (-0.2386411E+05)
number of electron 560.0000000 magnetization
augmentation part 560.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46042.50847744
-Hartree energ DENC = -76147.72632107
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.12321580
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.02283557
eigenvalues EBANDS = -1929.60728552
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4238.33516749 eV
energy without entropy = 4238.35800305 energy(sigma->0) = 4238.34277934
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3354
total energy-change (2. order) :-0.4665415E+04 (-0.4567459E+04)
number of electron 560.0000000 magnetization
augmentation part 560.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46042.50847744
-Hartree energ DENC = -76147.72632107
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.12321580
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01385477
eigenvalues EBANDS = -6595.05874357
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -427.07960023 eV
energy without entropy = -427.09345500 energy(sigma->0) = -427.08421848
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5156151E+03 (-0.5133842E+03)
number of electron 560.0000000 magnetization
augmentation part 560.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46042.50847744
-Hartree energ DENC = -76147.72632107
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.12321580
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.14948418
eigenvalues EBANDS = -7110.80950039
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.69472764 eV
energy without entropy = -942.84421182 energy(sigma->0) = -942.74455570
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1233186E+02 (-0.1228502E+02)
number of electron 560.0000000 magnetization
augmentation part 560.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46042.50847744
-Hartree energ DENC = -76147.72632107
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.12321580
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.15791938
eigenvalues EBANDS = -7123.14979974
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.02659179 eV
energy without entropy = -955.18451117 energy(sigma->0) = -955.07923158
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.4052988E+00 (-0.4047405E+00)
number of electron 560.0000330 magnetization
augmentation part 51.8983096 magnetization
Broyden mixing:
rms(total) = 0.81257E+01 rms(broyden)= 0.81200E+01
rms(prec ) = 0.84382E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46042.50847744
-Hartree energ DENC = -76147.72632107
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.12321580
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.15634197
eigenvalues EBANDS = -7123.55352110
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.43189055 eV
energy without entropy = -955.58823252 energy(sigma->0) = -955.48400454
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) : 0.1079680E+03 (-0.4709008E+02)
number of electron 560.0000285 magnetization
augmentation part 42.2641385 magnetization
Broyden mixing:
rms(total) = 0.37627E+01 rms(broyden)= 0.37604E+01
rms(prec ) = 0.37967E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1326
1.1326
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46042.50847744
-Hartree energ DENC = -77474.26146111
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.96209496
PAW double counting = 45888.67428626 -45492.05257012
entropy T*S EENTRO = 0.08636286
eigenvalues EBANDS = -5749.09820240
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.46384113 eV
energy without entropy = -847.55020398 energy(sigma->0) = -847.49262875
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3534
total energy-change (2. order) : 0.6725373E+00 (-0.1487325E+01)
number of electron 560.0000280 magnetization
augmentation part 41.5750928 magnetization
Broyden mixing:
rms(total) = 0.14806E+01 rms(broyden)= 0.14804E+01
rms(prec ) = 0.15090E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2895
1.2349 1.3442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46042.50847744
-Hartree energ DENC = -77691.24080491
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.12737651
PAW double counting = 65454.30460524 -65057.37789903
entropy T*S EENTRO = 0.10404389
eigenvalues EBANDS = -5542.93427399
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.79130387 eV
energy without entropy = -846.89534776 energy(sigma->0) = -846.82598517
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.3297733E+00 (-0.1405976E+00)
number of electron 560.0000285 magnetization
augmentation part 41.7722145 magnetization
Broyden mixing:
rms(total) = 0.58950E+00 rms(broyden)= 0.58938E+00
rms(prec ) = 0.60988E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5243
1.0898 1.0898 2.3932
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46042.50847744
-Hartree energ DENC = -77797.29274069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.24526336
PAW double counting = 76020.37867829 -75623.45910646
entropy T*S EENTRO = 0.09700959
eigenvalues EBANDS = -5440.65628309
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.46153056 eV
energy without entropy = -846.55854016 energy(sigma->0) = -846.49386709
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3471
total energy-change (2. order) : 0.2944159E-01 (-0.7742359E-01)
number of electron 560.0000283 magnetization
augmentation part 41.7392255 magnetization
Broyden mixing:
rms(total) = 0.13521E+00 rms(broyden)= 0.13500E+00
rms(prec ) = 0.14965E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3938
2.5408 1.1395 1.1395 0.7553
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46042.50847744
-Hartree energ DENC = -77920.16984827
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.41919563
PAW double counting = 82917.22821402 -82520.82271603
entropy T*S EENTRO = 0.02801121
eigenvalues EBANDS = -5322.34059396
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.43208897 eV
energy without entropy = -846.46010018 energy(sigma->0) = -846.44142604
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3219
total energy-change (2. order) : 0.2754368E-01 (-0.1720004E-01)
number of electron 560.0000282 magnetization
augmentation part 41.6848231 magnetization
Broyden mixing:
rms(total) = 0.10703E+00 rms(broyden)= 0.10688E+00
rms(prec ) = 0.11781E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2633
2.5487 1.2107 1.1243 0.7164 0.7164
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46042.50847744
-Hartree energ DENC = -77953.33039443
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.48405483
PAW double counting = 83377.87437589 -82981.54603684
entropy T*S EENTRO = 0.04628203
eigenvalues EBANDS = -5290.15847520
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.40454529 eV
energy without entropy = -846.45082732 energy(sigma->0) = -846.41997263
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3219
total energy-change (2. order) : 0.7754070E-02 (-0.4582323E-02)
number of electron 560.0000284 magnetization
augmentation part 41.6864699 magnetization
Broyden mixing:
rms(total) = 0.10116E+00 rms(broyden)= 0.10083E+00
rms(prec ) = 0.11691E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1835
2.5636 1.3961 1.0684 0.8674 0.8674 0.3382
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46042.50847744
-Hartree energ DENC = -77960.40688334
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.58266946
PAW double counting = 83131.31636961 -82734.93619196
entropy T*S EENTRO = 0.05720607
eigenvalues EBANDS = -5283.23560949
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.39679122 eV
energy without entropy = -846.45399729 energy(sigma->0) = -846.41585991
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3714
total energy-change (2. order) : 0.2325285E-01 (-0.2379202E-02)
number of electron 560.0000280 magnetization
augmentation part 41.6844110 magnetization
Broyden mixing:
rms(total) = 0.85953E-01 rms(broyden)= 0.85261E-01
rms(prec ) = 0.10253E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1524
2.5728 1.0606 1.0606 1.2505 1.1384 0.7428 0.2413
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46042.50847744
-Hartree energ DENC = -77971.24934762
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.67593978
PAW double counting = 82924.11713989 -82527.69262146
entropy T*S EENTRO = 0.10662007
eigenvalues EBANDS = -5272.55691747
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.37353837 eV
energy without entropy = -846.48015844 energy(sigma->0) = -846.40907840
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3948
total energy-change (2. order) : 0.7584176E-02 (-0.2233736E-02)
number of electron 560.0000282 magnetization
augmentation part 41.6874035 magnetization
Broyden mixing:
rms(total) = 0.89789E-01 rms(broyden)= 0.89217E-01
rms(prec ) = 0.10469E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0369
2.5695 1.4631 1.0701 0.9832 0.9832 0.6919 0.2672 0.2672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46042.50847744
-Hartree energ DENC = -77974.22761533
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.71387274
PAW double counting = 82872.34598028 -82475.90589067
entropy T*S EENTRO = 0.11408307
eigenvalues EBANDS = -5269.63203271
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.36595420 eV
energy without entropy = -846.48003726 energy(sigma->0) = -846.40398189
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3426
total energy-change (2. order) : 0.7787823E-02 (-0.3097878E-02)
number of electron 560.0000282 magnetization
augmentation part 41.6853917 magnetization
Broyden mixing:
rms(total) = 0.39094E-01 rms(broyden)= 0.38719E-01
rms(prec ) = 0.48620E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0201
2.5644 1.6953 0.8391 0.8391 1.0102 0.8427 0.8427 0.2736 0.2736
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46042.50847744
-Hartree energ DENC = -77980.92519252
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.75429661
PAW double counting = 82726.86444090 -82330.39948013
entropy T*S EENTRO = 0.11916940
eigenvalues EBANDS = -5262.99704905
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.35816637 eV
energy without entropy = -846.47733577 energy(sigma->0) = -846.39788951
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) : 0.1156967E-02 (-0.8115498E-03)
number of electron 560.0000281 magnetization
augmentation part 41.6842812 magnetization
Broyden mixing:
rms(total) = 0.40675E-01 rms(broyden)= 0.40518E-01
rms(prec ) = 0.51905E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0734
2.5539 2.1148 1.0556 1.0556 1.0187 1.0187 0.8889 0.4517 0.2878 0.2878
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46042.50847744
-Hartree energ DENC = -77989.62854493
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81012108
PAW double counting = 82596.31140172 -82199.82071863
entropy T*S EENTRO = 0.12454872
eigenvalues EBANDS = -5254.37946581
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.35700941 eV
energy without entropy = -846.48155813 energy(sigma->0) = -846.39852565
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3363
total energy-change (2. order) : 0.3774527E-02 (-0.9708107E-03)
number of electron 560.0000282 magnetization
augmentation part 41.6835742 magnetization
Broyden mixing:
rms(total) = 0.32007E-01 rms(broyden)= 0.31958E-01
rms(prec ) = 0.39755E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1040
2.4752 2.3909 1.2800 1.2800 1.0582 1.0582 0.7711 0.7711 0.4956 0.2818
0.2818
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46042.50847744
-Hartree energ DENC = -78003.99515879
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.89086680
PAW double counting = 82437.65779610 -82041.12938604
entropy T*S EENTRO = 0.13199728
eigenvalues EBANDS = -5240.13499867
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.35323488 eV
energy without entropy = -846.48523216 energy(sigma->0) = -846.39723397
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) :-0.4661201E-03 (-0.1042601E-02)
number of electron 560.0000281 magnetization
augmentation part 41.6815924 magnetization
Broyden mixing:
rms(total) = 0.39431E-01 rms(broyden)= 0.39298E-01
rms(prec ) = 0.48559E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0726
2.6366 2.6366 1.0671 1.0671 1.1254 1.1254 0.8408 0.7230 0.7230 0.3365
0.2947 0.2947
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46042.50847744
-Hartree energ DENC = -78015.13214385
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.95021506
PAW double counting = 82391.48068618 -81994.93748882
entropy T*S EENTRO = 0.13679218
eigenvalues EBANDS = -5229.07741018
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.35370100 eV
energy without entropy = -846.49049317 energy(sigma->0) = -846.39929839
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 4101
total energy-change (2. order) :-0.3231370E-02 (-0.3370485E-02)
number of electron 560.0000283 magnetization
augmentation part 41.6841141 magnetization
Broyden mixing:
rms(total) = 0.60015E-01 rms(broyden)= 0.59565E-01
rms(prec ) = 0.71398E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0464
2.6445 2.6445 1.2698 1.2698 1.0893 1.0893 0.8045 0.8045 0.7253 0.4401
0.2849 0.2849 0.2519
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46042.50847744
-Hartree energ DENC = -78022.36932032
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96661023
PAW double counting = 82342.91399169 -81946.34872933
entropy T*S EENTRO = 0.14065586
eigenvalues EBANDS = -5221.88578894
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.35693237 eV
energy without entropy = -846.49758823 energy(sigma->0) = -846.40381766
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3246
total energy-change (2. order) : 0.2238605E-02 (-0.5368543E-03)
number of electron 560.0000282 magnetization
augmentation part 41.6845671 magnetization
Broyden mixing:
rms(total) = 0.37286E-01 rms(broyden)= 0.37250E-01
rms(prec ) = 0.44733E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0473
2.7390 2.5891 1.3873 1.3873 1.1001 1.1001 0.7970 0.7970 0.7449 0.7449
0.4423 0.2836 0.2836 0.2653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46042.50847744
-Hartree energ DENC = -78025.18657122
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.97378350
PAW double counting = 82351.39766761 -81954.83260194
entropy T*S EENTRO = 0.14121443
eigenvalues EBANDS = -5219.07383459
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.35469376 eV
energy without entropy = -846.49590820 energy(sigma->0) = -846.40176524
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3300
total energy-change (2. order) :-0.2112627E-03 (-0.3926779E-03)
number of electron 560.0000282 magnetization
augmentation part 41.6841026 magnetization
Broyden mixing:
rms(total) = 0.11407E-01 rms(broyden)= 0.11082E-01
rms(prec ) = 0.14289E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0685
3.0638 2.5541 1.4297 1.4297 1.1736 1.1736 0.9055 0.9055 0.7987 0.7987
0.5842 0.3465 0.2890 0.2890 0.2862
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46042.50847744
-Hartree energ DENC = -78028.44682565
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.98836869
PAW double counting = 82367.52606077 -81970.96100463
entropy T*S EENTRO = 0.14025667
eigenvalues EBANDS = -5215.82740930
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.35490503 eV
energy without entropy = -846.49516170 energy(sigma->0) = -846.40165725
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) :-0.2759251E-02 (-0.1370647E-03)
number of electron 560.0000282 magnetization
augmentation part 41.6839647 magnetization
Broyden mixing:
rms(total) = 0.74990E-02 rms(broyden)= 0.74080E-02
rms(prec ) = 0.98008E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1067
3.4186 2.6083 1.8063 1.2764 1.2764 1.0648 1.0316 1.0316 0.7937 0.7937
0.6842 0.6842 0.3877 0.2870 0.2870 0.2765
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46042.50847744
-Hartree energ DENC = -78034.17432238
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.00630502
PAW double counting = 82385.60202755 -81989.03431378
entropy T*S EENTRO = 0.14137241
eigenvalues EBANDS = -5210.12438152
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.35766428 eV
energy without entropy = -846.49903668 energy(sigma->0) = -846.40478841
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.2521748E-02 (-0.4587154E-04)
number of electron 560.0000282 magnetization
augmentation part 41.6837097 magnetization
Broyden mixing:
rms(total) = 0.58717E-02 rms(broyden)= 0.58551E-02
rms(prec ) = 0.75465E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2062
4.6121 2.6486 2.2359 1.3018 1.3018 1.1637 1.1637 1.0303 0.8289 0.8289
0.8307 0.6617 0.6617 0.3840 0.2870 0.2870 0.2772
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46042.50847744
-Hartree energ DENC = -78038.70149710
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.01606520
PAW double counting = 82409.26823357 -82012.70319189
entropy T*S EENTRO = 0.14225853
eigenvalues EBANDS = -5205.60770276
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.36018603 eV
energy without entropy = -846.50244455 energy(sigma->0) = -846.40760554
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.2488205E-02 (-0.6143223E-04)
number of electron 560.0000282 magnetization
augmentation part 41.6826828 magnetization
Broyden mixing:
rms(total) = 0.94304E-02 rms(broyden)= 0.94120E-02
rms(prec ) = 0.11580E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2155
4.8559 2.6847 2.3191 1.3497 1.3497 1.1802 1.0387 1.0387 0.9675 0.9675
0.8220 0.8220 0.6240 0.6240 0.3842 0.2871 0.2871 0.2772
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46042.50847744
-Hartree energ DENC = -78043.31369150
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.02916575
PAW double counting = 82422.90504635 -82026.34289162
entropy T*S EENTRO = 0.14328424
eigenvalues EBANDS = -5201.00923589
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.36267423 eV
energy without entropy = -846.50595848 energy(sigma->0) = -846.41043565
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) :-0.6599912E-03 (-0.2967267E-04)
number of electron 560.0000282 magnetization
augmentation part 41.6830017 magnetization
Broyden mixing:
rms(total) = 0.40108E-02 rms(broyden)= 0.39825E-02
rms(prec ) = 0.49008E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2353
5.3381 2.7454 2.4329 1.4426 1.4426 1.0671 1.0671 1.0872 1.0872 0.8184
0.8184 0.9570 0.6629 0.6629 0.6060 0.3842 0.2871 0.2871 0.2772
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46042.50847744
-Hartree energ DENC = -78044.15864714
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.02708565
PAW double counting = 82426.45191944 -82029.89098957
entropy T*S EENTRO = 0.14311609
eigenvalues EBANDS = -5200.16146712
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.36333422 eV
energy without entropy = -846.50645032 energy(sigma->0) = -846.41103959
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2904
total energy-change (2. order) :-0.4724564E-03 (-0.5061948E-05)
number of electron 560.0000282 magnetization
augmentation part 41.6830088 magnetization
Broyden mixing:
rms(total) = 0.39541E-02 rms(broyden)= 0.39535E-02
rms(prec ) = 0.49729E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2760
5.7346 2.9285 2.4357 1.8055 1.2711 1.2711 1.0899 1.0899 1.0342 1.0342
0.8362 0.8362 0.8305 0.8305 0.6281 0.6281 0.3841 0.2871 0.2871 0.2772
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46042.50847744
-Hartree energ DENC = -78044.91077783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.02773715
PAW double counting = 82430.47709766 -82033.91720846
entropy T*S EENTRO = 0.14298493
eigenvalues EBANDS = -5199.40928856
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.36380668 eV
energy without entropy = -846.50679161 energy(sigma->0) = -846.41146832
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 2166
total energy-change (2. order) :-0.3709784E-03 (-0.8273287E-05)
number of electron 560.0000282 magnetization
augmentation part 41.6828907 magnetization
Broyden mixing:
rms(total) = 0.20976E-02 rms(broyden)= 0.20437E-02
rms(prec ) = 0.24196E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3307
6.5922 2.8420 2.5377 1.6498 1.5577 1.5577 1.2154 1.2154 0.8297 0.8297
1.1039 1.0293 0.8466 0.8466 0.7416 0.6570 0.6570 0.3840 0.2871 0.2871
0.2772
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46042.50847744
-Hartree energ DENC = -78045.44243251
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.02801090
PAW double counting = 82429.95611401 -82033.39693892
entropy T*S EENTRO = 0.14273419
eigenvalues EBANDS = -5198.87731375
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.36417766 eV
energy without entropy = -846.50691185 energy(sigma->0) = -846.41175572
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 2769
total energy-change (2. order) :-0.2018608E-03 (-0.5545006E-05)
number of electron 560.0000282 magnetization
augmentation part 41.6828686 magnetization
Broyden mixing:
rms(total) = 0.18273E-02 rms(broyden)= 0.18181E-02
rms(prec ) = 0.21538E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3235
6.9142 2.6827 2.6827 2.1934 1.2324 1.2324 1.3157 1.3157 0.8300 0.8300
1.0512 1.0512 1.0104 0.8345 0.8345 0.6309 0.6309 0.6095 0.3840 0.2871
0.2871 0.2772
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46042.50847744
-Hartree energ DENC = -78045.89526427
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.02938617
PAW double counting = 82430.40159352 -82033.84238503
entropy T*S EENTRO = 0.14272334
eigenvalues EBANDS = -5198.42608169
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.36437952 eV
energy without entropy = -846.50710286 energy(sigma->0) = -846.41195397
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 2031
total energy-change (2. order) :-0.4893362E-04 (-0.2482867E-05)
number of electron 560.0000282 magnetization
augmentation part 41.6829426 magnetization
Broyden mixing:
rms(total) = 0.13290E-02 rms(broyden)= 0.13134E-02
rms(prec ) = 0.15654E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3501
7.2525 3.1193 2.6585 2.2712 1.3434 1.3434 1.1268 1.1268 1.1815 1.1815
0.8215 0.8215 1.0037 0.8283 0.8283 0.8035 0.8035 0.6507 0.6507 0.3840
0.2871 0.2871 0.2772
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46042.50847744
-Hartree energ DENC = -78045.98573048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.02923004
PAW double counting = 82429.52896208 -82032.96959904
entropy T*S EENTRO = 0.14284934
eigenvalues EBANDS = -5198.33578883
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.36442845 eV
energy without entropy = -846.50727779 energy(sigma->0) = -846.41204490
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1959
total energy-change (2. order) :-0.4138751E-04 (-0.9794385E-06)
number of electron 560.0000282 magnetization
augmentation part 41.6829126 magnetization
Broyden mixing:
rms(total) = 0.45741E-03 rms(broyden)= 0.45248E-03
rms(prec ) = 0.50358E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3916
7.6386 3.1607 2.7695 2.2469 2.2469 1.3441 1.3441 1.0953 1.0953 0.8293
0.8293 1.0739 1.0739 0.9288 0.9288 0.7747 0.7747 0.6977 0.6553 0.6553
0.3840 0.2871 0.2871 0.2772
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46042.50847744
-Hartree energ DENC = -78046.00921659
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.02900108
PAW double counting = 82429.70113189 -82033.14197360
entropy T*S EENTRO = 0.14277090
eigenvalues EBANDS = -5198.31183195
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.36446984 eV
energy without entropy = -846.50724074 energy(sigma->0) = -846.41206014
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.3161789E-04 (-0.5611453E-06)
number of electron 560.0000282 magnetization
augmentation part 41.6828903 magnetization
Broyden mixing:
rms(total) = 0.56766E-03 rms(broyden)= 0.56675E-03
rms(prec ) = 0.62940E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3841
7.9181 3.5583 2.5493 2.4509 1.9149 1.2895 1.2895 1.2746 1.0651 1.0651
1.0731 1.0731 0.8235 0.8235 0.9440 0.7642 0.7642 0.7034 0.7034 0.6601
0.6601 0.3840 0.2871 0.2871 0.2772
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46042.50847744
-Hartree energ DENC = -78046.06616577
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.02946791
PAW double counting = 82430.09495700 -82033.53577276
entropy T*S EENTRO = 0.14281020
eigenvalues EBANDS = -5198.25544647
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.36450146 eV
energy without entropy = -846.50731166 energy(sigma->0) = -846.41210486
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.6670307E-05 (-0.1364035E-06)
number of electron 560.0000282 magnetization
augmentation part 41.6828903 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46042.50847744
-Hartree energ DENC = -78046.07503543
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.02959608
PAW double counting = 82429.87016763 -82033.31103664
entropy T*S EENTRO = 0.14276320
eigenvalues EBANDS = -5198.24661139
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.36450813 eV
energy without entropy = -846.50727132 energy(sigma->0) = -846.41209586
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -90.1069 2 -90.1230 3 -90.1274 4 -89.9131 5 -89.9436
6 -90.1071 7 -90.2401 8 -90.0421 9 -90.0704 10 -89.7629
11 -89.9130 12 -90.2459 13 -90.1050 14 -90.0797 15 -90.2445
16 -90.0797 17 -90.9936 18 -89.9167 19 -90.2216 20 -90.0710
21 -90.2751 22 -90.0296 23 -89.9961 24 -90.5021 25 -89.9180
26 -90.3635 27 -90.0828 28 -91.1445 29 -90.6104 30 -90.4378
31 -90.2804 32 -75.4657 33 -76.1135 34 -75.9933 35 -76.0069
36 -76.4584 37 -75.9465 38 -75.9845 39 -75.6122 40 -75.9844
41 -76.1591 42 -76.0044 43 -75.7019 44 -75.9863 45 -76.2292
46 -75.9565 47 -76.4840 48 -75.4473 49 -75.9231 50 -75.9456
51 -75.9474 52 -76.4453 53 -76.0653 54 -76.0053 55 -76.1090
56 -75.9911 57 -76.1447 58 -76.0006 59 -76.1873 60 -75.9389
61 -75.9003 62 -76.3631 63 -75.4547 64 -76.2971 65 -75.9500
66 -76.7235 67 -76.4901 68 -76.2304 69 -75.9422 70 -76.4065
71 -76.0007 72 -76.2044 73 -75.9950 74 -76.3664 75 -76.0322
76 -76.5137 77 -76.0827 78 -76.1875 79 -75.4518 80 -75.9053
81 -75.9268 82 -76.3965 83 -76.4955 84 -76.0136 85 -75.9787
86 -76.7445 87 -76.0107 88 -76.3481 89 -76.0073 90 -76.2899
91 -75.9533 92 -75.9071 93 -75.9736 94 -76.0403 95 -76.2334
96 -76.2953 97 -76.1714 98 -76.1761 99 -75.7855 100 -75.7701
101 -75.9884 102 -38.9447 103 -40.6873 104 -38.9581 105 -40.6674
106 -38.9268 107 -40.7122 108 -38.9444 109 -40.7199 110 -40.2713
111 -40.2083 112 -40.4644 113 -40.0402 114 -39.9165 115 -40.1112
116 -40.2470 117 -40.0420
E-fermi : -2.2985 XC(G=0): -6.1303 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.2151 2.00000
2 -21.6964 2.00000
3 -21.6492 2.00000
4 -21.5368 2.00000
5 -21.5083 2.00000
6 -21.4029 2.00000
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243 -3.2970 2.00000
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248 -3.1791 2.00000
249 -3.1644 2.00000
250 -3.1474 2.00000
251 -3.1251 2.00000
252 -3.1056 2.00000
253 -3.0781 2.00000
254 -3.0684 2.00000
255 -3.0379 2.00000
256 -3.0134 2.00001
257 -2.9936 2.00001
258 -2.9604 2.00003
259 -2.9593 2.00003
260 -2.9513 2.00004
261 -2.9387 2.00006
262 -2.9018 2.00017
263 -2.8843 2.00028
264 -2.8734 2.00037
265 -2.8575 2.00056
266 -2.7964 2.00243
267 -2.7714 2.00415
268 -2.7408 2.00762
269 -2.7102 2.01318
270 -2.6678 2.02543
271 -2.6610 2.02790
272 -2.5974 2.05580
273 -2.5488 2.07070
274 -2.5401 2.07083
275 -2.5164 2.06422
276 -2.4966 2.04819
277 -2.4521 1.96290
278 -2.4453 1.94232
279 -2.4042 1.77089
280 -2.3892 1.68722
281 2.6637 -0.00000
282 3.1231 0.00000
283 3.6644 0.00000
284 4.0544 0.00000
285 4.3836 0.00000
286 4.4078 0.00000
287 4.4980 0.00000
288 4.5790 0.00000
289 4.6577 0.00000
290 4.8411 0.00000
291 4.9444 0.00000
292 5.0671 0.00000
293 5.1179 0.00000
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FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57482.91517 57426.80064-68867.39589 4.33513 305.45423 -147.03733
Hartree 67581.50052 67201.33222-56736.89124 31.12385 302.87223 -41.04882
E(xc) -2611.21631 -2609.49161 -2610.91553 0.79120 -0.14673 -0.34652
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n-local -803.72476 -795.57689 -779.20517 -9.26980 -0.95345 -4.13040
augment 337.08520 331.42277 328.77766 -0.32392 0.34968 3.09421
Kinetic 10559.33028 10467.93910 10425.51606 -6.92182 4.42286 46.61035
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
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Total -15.5555029 -25.4360066 -40.8667656 7.9854549 0.0229799 3.2891642
in kB -11.2037209 -18.3200710 -29.4339462 5.7514571 0.0165511 2.3689930
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VOLUME and BASIS-vectors are now :
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energy-cutoff : 400.00
volume of cell : 2224.50
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-----------------------------------------------------------------------------------------------
-.924E+02 -.781E+02 0.526E+02 0.526E-12 0.156E-12 -.210E-11 0.924E+02 0.781E+02 -.526E+02 0.974E-03 -.413E-02 0.773E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.20464 1.27146 9.04671 -0.038808 0.054633 0.016603
3.59852 1.21201 7.19910 -0.072959 -0.055343 0.019651
2.95423 0.87435 14.28025 -0.087279 -0.048826 -0.074331
0.93550 3.87752 3.50982 -0.018710 -0.010603 0.084839
0.86725 3.72603 10.84013 -0.219724 0.325462 -0.707490
3.38170 3.61775 5.35951 0.014469 0.014013 0.062608
3.33556 3.40091 12.57154 -0.122917 -0.069149 0.053197
1.21249 6.15458 8.95201 -0.054675 -0.157543 0.097866
3.65594 6.08705 7.18763 0.008281 0.019483 0.113780
3.09042 5.79954 14.38042 0.099103 -0.051052 0.225922
1.06302 8.73520 3.43736 0.014901 -0.009510 0.087909
0.81718 8.54004 10.86348 0.242970 -0.073578 -0.047023
3.46113 8.49872 5.35635 -0.002135 -0.048692 0.085328
3.32490 8.20025 12.61963 -0.068017 0.129663 0.097756
6.04509 1.69179 9.06343 0.066801 -0.093581 -0.243042
8.42924 0.96791 7.22369 0.081277 -0.006496 -0.015999
7.89193 1.20856 14.46864 0.049847 0.055472 0.053208
5.77098 3.59982 3.48316 0.014585 0.024105 0.069116
5.80366 4.14238 10.80307 -0.177566 0.886988 -0.302158
8.20936 3.39079 5.37960 0.035733 0.002536 0.097925
8.12309 3.44777 12.55841 0.032773 -0.060472 0.051129
6.11699 6.61877 9.02632 -0.042432 -0.065234 0.088712
8.49158 5.89577 7.15046 0.004554 0.030662 0.083820
7.91637 6.42387 15.31976 -0.128825 -0.157692 -0.024212
5.84218 8.47711 3.46119 0.002007 0.013519 0.077354
5.70641 9.01642 10.85556 0.329216 -0.664210 0.443558
8.30775 8.28976 5.30811 0.003978 -0.011719 0.117364
8.14067 8.33836 12.78112 -0.005153 -0.010493 -0.048122
9.38469 3.78716 15.24575 -0.015887 -0.101567 0.082179
5.25321 2.20262 15.28247 -0.006182 0.056994 0.175053
5.79817 4.90944 16.84337 -0.460877 0.396565 0.155887
0.65333 0.17188 2.42458 -0.009761 -0.011976 -0.031599
0.74994 0.30361 10.27605 -0.112167 0.001585 -0.069660
2.89341 2.36961 6.29161 -0.001594 0.037781 -0.016041
2.95361 1.83527 12.94874 0.020839 -0.025183 -0.050958
1.46045 2.64167 2.52413 0.009231 0.008375 -0.041254
1.47769 2.71859 9.72552 -0.026984 -0.109962 -0.046665
4.03057 4.79419 6.27937 0.011657 -0.108159 -0.057974
3.44523 4.29009 13.92745 -0.026722 0.163491 0.138652
4.48867 3.03385 4.31613 0.054183 -0.022545 -0.046188
4.32554 3.67707 11.26406 -0.421900 -0.670010 1.154544
2.12600 4.26732 4.55778 -0.070569 0.018942 -0.049820
1.88664 3.96331 12.04149 0.037379 -0.036162 0.013903
2.56083 0.70821 8.35057 0.042807 -0.002493 -0.025026
1.46551 0.71348 14.93408 0.008157 -0.052792 -0.086609
0.09234 1.43359 7.87808 -0.024250 0.023839 -0.033729
8.74029 2.25115 15.42670 -0.009126 0.079712 -0.051365
0.45069 5.09392 2.57366 0.006539 -0.002883 -0.018093
0.64666 5.15975 10.10701 -0.251580 0.133633 -0.360368
2.96019 7.25541 6.28748 -0.022663 0.083064 -0.066518
3.64461 6.71408 13.14717 -0.048873 -0.083120 -0.026394
1.57142 7.45479 2.50207 0.003241 -0.012108 -0.032388
1.35941 7.60751 9.65855 -0.028173 0.104153 0.065565
4.06550 9.69238 6.28906 0.019362 -0.060662 -0.037839
3.64727 9.21272 13.85760 -0.041444 -0.072972 -0.046734
4.59993 7.91068 4.35144 0.056030 0.007686 -0.041041
4.24174 8.50351 11.33393 0.369494 0.218497 -0.475420
2.23129 9.13437 4.50555 -0.066621 0.021986 -0.050661
1.77425 8.44164 12.17923 0.006126 0.051406 0.001281
2.65578 5.64968 8.40041 0.031176 0.021107 -0.054804
0.23574 6.28246 7.66394 0.005900 0.046867 -0.054449
8.97916 5.26098 15.90708 0.146591 0.039188 -0.035509
5.39286 9.64919 2.45196 0.026337 -0.019003 -0.025406
5.56414 0.80571 10.34677 0.075284 -0.045571 0.255976
7.92117 1.92295 6.01240 -0.026078 0.060637 -0.023243
7.61411 1.96040 13.03340 -0.012429 0.018424 0.012394
6.29447 2.33133 2.54012 -0.008518 -0.005481 -0.031100
6.37552 3.18754 9.61375 0.059577 -0.045751 0.211495
8.52188 4.35878 6.64657 -0.010945 -0.108842 -0.087968
8.94760 4.18207 13.72752 -0.027150 0.053756 -0.011169
9.45771 3.23266 4.35854 0.092148 -0.017371 -0.077803
9.17844 3.20512 11.41567 1.122993 -0.325473 -1.786976
6.93539 3.97313 4.56129 -0.069670 0.019405 -0.050124
6.83906 4.26063 12.05424 -0.036217 0.030668 -0.010322
7.34988 0.97375 8.43341 -0.107245 0.031059 0.076234
6.47927 1.06656 15.30736 0.084716 -0.166978 -0.016665
4.90850 1.83569 7.92020 0.047071 0.018197 0.063424
3.82436 1.47035 15.53235 -0.069878 0.027666 0.021123
5.35614 4.78866 2.48025 0.013366 0.009423 -0.043543
5.68422 5.66589 10.26642 -0.202747 0.022925 -0.309415
8.00619 6.80270 5.89388 -0.018774 0.076099 -0.067032
8.03889 6.99929 13.76042 0.035497 0.089059 -0.097657
6.33458 7.19421 2.52223 0.011650 0.003493 -0.028757
6.27448 8.11851 9.63065 -0.021954 0.119835 -0.053448
8.62408 9.22829 6.60010 0.002678 -0.069911 -0.056845
8.57959 9.53471 13.93509 -0.052377 0.052165 0.016121
9.55504 8.15649 4.28762 0.093540 -0.006497 -0.072226
9.08290 8.09782 11.38952 -1.035207 0.265587 2.121612
7.03777 8.88650 4.49301 -0.085911 0.049985 -0.074258
6.70707 8.84387 12.16559 0.103860 -0.024547 0.096939
7.51958 6.08489 8.43223 -0.014739 -0.012276 -0.017112
6.46341 5.72034 15.56237 0.047404 0.057054 -0.044496
5.02470 6.66391 7.83341 -0.028577 0.017147 -0.074046
3.95661 5.92710 15.77000 -0.203597 0.005234 -0.227836
5.34486 3.41680 16.34030 0.050293 -0.112363 -0.028009
5.27492 2.69435 13.70907 -0.076173 0.082534 -0.115105
8.13128 7.64162 16.39449 0.095510 0.125421 0.088188
1.16763 3.58572 15.75990 0.036368 0.014059 0.002495
1.56673 6.32926 14.64381 -0.037419 -0.035478 0.012641
7.00725 4.53908 17.92250 0.247978 -0.195480 0.173887
4.75934 5.70325 17.93050 0.289445 -0.311353 -0.493206
0.96103 1.11568 2.52083 -0.000530 -0.003122 0.004723
1.90207 2.92574 1.70741 0.007066 -0.012138 0.017651
0.89076 5.98822 2.57460 -0.000363 -0.007626 0.010057
2.00258 7.70348 1.66802 0.001154 -0.010154 0.033338
5.72800 0.84158 2.53904 0.001456 -0.013706 -0.013157
6.67070 2.59686 1.68494 0.001167 -0.006147 0.022559
5.73064 5.71084 2.54542 0.005739 -0.007101 0.007126
6.72419 7.44694 1.66909 0.007636 -0.013555 0.029733
5.96073 2.23610 13.17373 0.025457 0.016109 0.001206
0.79147 0.15418 14.49744 0.016576 0.044324 0.045108
7.50264 8.37815 16.30672 0.048255 0.062164 0.073770
1.43530 2.64211 15.78846 -0.014386 0.073124 -0.000886
1.08747 5.99810 15.42849 0.051563 0.030042 -0.087975
7.76383 5.14123 17.96435 0.199074 0.059966 -0.033733
5.12868 5.69501 18.82275 0.181150 -0.090721 0.299333
3.63717 6.37631 16.57268 -0.065758 0.026463 -0.082843
-----------------------------------------------------------------------------------
total drift: 0.003739 0.001787 0.053282
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.3645081279 eV
energy without entropy= -846.5072713240 energy(sigma->0) = -846.41209586
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.516 2.115
2 0.619 0.978 0.513 2.110
3 0.631 0.985 0.502 2.118
4 0.627 0.982 0.504 2.113
5 0.624 0.998 0.532 2.154
6 0.619 0.975 0.509 2.103
7 0.608 0.935 0.479 2.022
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.630 0.987 0.503 2.119
11 0.627 0.983 0.505 2.115
12 0.620 0.983 0.517 2.120
13 0.619 0.974 0.508 2.102
14 0.627 0.999 0.528 2.153
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.619 0.946 0.471 2.036
18 0.629 0.982 0.501 2.112
19 0.623 0.987 0.519 2.129
20 0.617 0.981 0.520 2.118
21 0.637 1.033 0.559 2.229
22 0.619 0.988 0.526 2.133
23 0.621 0.988 0.524 2.133
24 0.619 0.939 0.463 2.021
25 0.629 0.983 0.501 2.112
26 0.616 0.968 0.504 2.088
27 0.617 0.981 0.519 2.116
28 0.597 0.880 0.422 1.898
29 0.623 0.956 0.475 2.054
30 0.623 0.972 0.494 2.089
31 0.608 0.918 0.450 1.977
32 1.239 2.973 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.234 2.988 0.006 4.228
35 1.237 2.974 0.006 4.216
36 1.238 2.972 0.010 4.220
37 1.234 3.000 0.006 4.239
38 1.232 2.996 0.005 4.234
39 1.237 3.007 0.006 4.250
40 1.235 2.990 0.006 4.230
41 1.234 2.981 0.005 4.220
42 1.234 2.991 0.005 4.230
43 1.239 3.004 0.006 4.249
44 1.235 2.992 0.006 4.232
45 1.240 2.967 0.010 4.216
46 1.230 3.006 0.005 4.241
47 1.237 2.959 0.006 4.202
48 1.239 2.972 0.009 4.220
49 1.232 2.999 0.005 4.236
50 1.234 2.988 0.006 4.229
51 1.238 2.994 0.006 4.238
52 1.238 2.972 0.010 4.219
53 1.233 3.002 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.984 0.007 4.232
56 1.235 2.990 0.006 4.231
57 1.232 3.007 0.005 4.244
58 1.234 2.992 0.005 4.231
59 1.234 2.995 0.005 4.234
60 1.235 2.990 0.006 4.231
61 1.233 3.001 0.005 4.240
62 1.240 2.954 0.006 4.200
63 1.239 2.972 0.009 4.220
64 1.235 2.993 0.006 4.233
65 1.233 2.998 0.006 4.237
66 1.242 2.989 0.007 4.238
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.230
69 1.233 3.002 0.005 4.240
70 1.241 2.999 0.007 4.247
71 1.230 3.005 0.005 4.240
72 1.233 3.022 0.006 4.260
73 1.233 2.995 0.005 4.233
74 1.238 2.999 0.006 4.243
75 1.231 3.006 0.005 4.242
76 1.239 2.956 0.006 4.201
77 1.231 3.005 0.005 4.241
78 1.243 2.975 0.007 4.225
79 1.238 2.974 0.009 4.222
80 1.234 3.002 0.005 4.241
81 1.235 2.995 0.006 4.235
82 1.228 2.962 0.004 4.195
83 1.238 2.972 0.010 4.220
84 1.233 2.999 0.006 4.238
85 1.232 3.000 0.005 4.237
86 1.233 2.945 0.005 4.183
87 1.229 3.008 0.004 4.242
88 1.238 2.952 0.005 4.195
89 1.233 2.993 0.005 4.232
90 1.229 2.982 0.004 4.216
91 1.231 3.009 0.005 4.245
92 1.239 2.975 0.006 4.220
93 1.230 3.008 0.005 4.243
94 1.240 2.985 0.009 4.234
95 1.227 3.000 0.004 4.231
96 1.246 2.981 0.011 4.238
97 1.244 2.955 0.011 4.210
98 1.245 2.957 0.011 4.213
99 1.243 2.962 0.010 4.215
100 1.245 2.953 0.011 4.209
101 1.248 2.939 0.011 4.199
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.147 0.006 0.000 0.154
111 0.148 0.006 0.000 0.154
112 0.153 0.006 0.000 0.159
113 0.148 0.006 0.000 0.154
114 0.150 0.006 0.000 0.156
115 0.154 0.006 0.000 0.161
116 0.157 0.006 0.000 0.163
117 0.149 0.006 0.000 0.155
--------------------------------------------------
tot 108.12 239.30 16.10 363.52
total amount of memory used by VASP MPI-rank0 426139. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12073. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 1092.890
User time (sec): 875.452
System time (sec): 217.438
Elapsed time (sec): 1093.411
Maximum memory used (kb): 952196.
Average memory used (kb): N/A
Minor page faults: 335457
Major page faults: 0
Voluntary context switches: 25723